4-{[2-hydroxy-5-(pyrimidin-5-yl)phenyl]methyl}piperazine-1-carbaldehyde

• ChemBase编号: 365088
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(cc(c2cncnc2)ccc1O)CN1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)Cc1cc(ccc1O)c1cncnc1
• InChI: InChI=1S/C16H18N4O2/c21-12-20-5-3-19(4-6-20)10-14-7-13(1-2-16(14)22)15-8-17-11-18-9-15/h1-2,7-9,11-12,22H,3-6,10H2
• InChIKey: WARIZSNNCLHCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-hydroxy-5-(pyrimidin-5-yl)phenyl]methyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{[2-hydroxy-5-(pyrimidin-5-yl)phenyl]methyl}piperazine-1-carbaldehyde
• 别名: 4-[2-hydroxy-5-(5-pyrimidinyl)benzyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 8.4622965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5866902
• LogD (pH = 7.4): -0.04533948
• Log P: 0.052194294
• 摩尔折射率: 84.2129 cm^3
• 极化性: 33.142147 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -0.28
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3